[
  {
    "molid": "mol3993",
    "smiles": "CNc1cnccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cnccn1",
        "std_free_energy": -10.54889965057373,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1cnccn1",
        "std_free_energy": -3.79217791557312,
        "relative_population": 0.6623096142360438
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cncc[nH+]1",
        "std_free_energy": -2.4543590545654297,
        "relative_population": 0.17380157602264593
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1c[nH+]ccn1",
        "std_free_energy": -2.3956329822540283,
        "relative_population": 0.16388880974131023
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.39000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]